All results from a given calculation for HNO2 (Nitrous acid)
using model chemistry: MP4/3-21G*
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
CS |
1A' |
Energy calculated at MP4/3-21G*
| hartrees |
Energy at 0K | -203.872200 |
Energy at 298.15K | -203.867803 |
HF Energy | -203.449362 |
Nuclear repulsion energy | 64.797992 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP4/3-21G*
Geometric Data calculated at MP4/3-21G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
H1 |
-1.842 |
-0.162 |
0.000 |
O2 |
-0.964 |
-0.649 |
0.000 |
N3 |
0.000 |
0.568 |
0.000 |
O4 |
1.194 |
0.173 |
0.000 |
Atom - Atom Distances (Å)
|
H1 |
O2 |
N3 |
O4 |
H1 | | 1.0046 | 1.9818 | 3.0547 |
O2 | 1.0046 | | 1.5519 | 2.3085 | N3 | 1.9818 | 1.5519 | | 1.2575 | O4 | 3.0547 | 2.3085 | 1.2575 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H1 |
O2 |
N3 |
99.411 |
|
O2 |
N3 |
O4 |
110.073 |
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability